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The structural and electronic and magnetic properties of SrFeOn (n = 2 2.5): a GGA+U study
Wu Hai-Ping(吴海平)a)b), Deng Kai-Ming(邓开明)a)b)y, Tan Wei-Shi(谭伟石), Xiao Chuan-Yun(肖传云), Hu Feng-Lan(胡凤兰), and Li Qun-Xiang(李群祥)
Chin. Phys. B, 2009, 18 (11):
5008-5014.
DOI: 10.1088/1674-1056/18/11/065
Using density-functional calculations within the generalized gradient approximation (GGA)+U framework, we investigate the structural, electronic, and magnetic properties of the ground states of SrFeOn (n = 2 and 2.5). The magnetism calculations show that the ground states of both SrFeO2 and SrFeO2.5 have G type antiferromagnetic ordering, with indirect band gaps of 0.89 and 0.79 eV, respectively. The electronic structure calculations demonstrate that Fe cations are in the high-spin state of $\left( d _{z^{2}}\right)^{2}\left( d _{x z}, d _{y z}\right)^{2}\left( d _{x y}\right)^{1}\left( d _{x^{2}-y^{2}}\right)^{1}(S=2)$, unlike the previous prediction of $\left( d _{x z}, d _{y z}\right)^{3}\left( d _{x y}\right)^{1}\left( d _{z^{2}}\right)^{1}\left( d _{x^{2}-y^{2}}\right)^{1}(S=2)$ for SrFeO2, and in the high-spin state of $\left( d _{x y}, d _{x z}, d _{y z}, d _{x^{2}-y^{2}}, d _{z^{2}}\right)^{5}(S=5 / 2)$ for SrFeO2.5.
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